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CHEMDIV-ZINC06919215

 MMsINC code: MMs01062771
Type: Neutral
Formula: C12H9BrO4S
SMILES:   Brc1ccc(S(=O)Cc2oc(cc2)C(O)=O)cc1
InChI:   InChI=1/C12H9BrO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-6H,7H2,(H,14,15)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.17 g/mol  logS: -4.40723  SlogP: 3.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230781  Sterimol/B1: 3.00363  Sterimol/B2: 3.02214  Sterimol/B3: 3.18672
  Sterimol/B4: 5.01596  Sterimol/L: 16.809 
 
 Surface and Volume Properties
  Accessible surface: 498.767  Positive charged surface: 225.612  Negative charged surface: 273.155  Volume: 244
  Hydrophobic surface: 336.834  Hydrophilic surface: 161.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01062772
CHEMDIV-ZINC06919215